Vibrational Frequencies calculated at QCISD/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3519 |
3519 |
254.40 |
|
|
|
2 |
Σ |
2324 |
2324 |
369.05 |
|
|
|
3 |
Σ |
1262 |
1262 |
138.64 |
|
|
|
4 |
Xpi |
565 |
565 |
2.38 |
|
|
|
4 |
Xpi |
565 |
565 |
2.38 |
|
|
|
5 |
Xpi |
240 |
240 |
69.86 |
|
|
|
5 |
Xpi |
240 |
240 |
69.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4357.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4357.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.